Limited Term Task Group on a
Multi-Dimensional NMR Data Standard

Content

History

Following a presentation at the Experimental Nuclear Magnetic Resonance conference at Asilomar in 1998 a request was made for IUPAC to organize a limited term task group to develop, document and validate a new spectroscopic data transfer standard for multi-dimensional NMR data sets. 

A number of volunteers came forward including key NMR manufacturer representatives, industrial and academic NMR users and representatives of independent software houses, to carry out the necessary work. In addition following the ENC a number of people active in this field but not present at the conference were contacted who responded positively to the proposal and have agreed to act on the Task Group. 

The Task Group is coordinated through the current CPEP Working Party on Spectroscopic Data Standards (JCAMP-DX), with the finished documentation being laid before the CPEP for approval.

During the 1999 ENC at Orlando USA it became clear that the pulse sequence used to generate the multi-dimensional data file must also be stored in a standard format if the data file is to be read sucessfully. This has resulted in a new definition for the stored of standard NMR pulse sequences (see below). A short article describing the project has been published. td_11_1.pdf

With the pulse sequence definitions finished we are currently working on finishing the data dictionary. Anyone wishing to request new header labels to be included in the protocol should get in touch now. 

2D-NMR test files Some testfiles are available in a provisional 2D-NMR JCAMP-DX file format prior to the finalisation of the pulse sequence definition.

  1. isasfid1.dx test fid from ISAS Dortmund. (618771 Bytes)
  2. isasspc1.dx this fid stored as a spectrum.  (211890 Bytes) 
  3. see also readme files:
    1. readme.doc (24576 Bytes)
    2. readme.pdf (13795 Bytes)

      3. German language versions:
    3. liesmich.doc (24576 Bytes)
    4. liesmich.pdf (9886 Bytes)

Standard definitions for NMR pulse sequences

Following extensive discussions a standard series of definitions for the most common NMR pulse sequences has been agreed upon. This series of definitions includes the most important parameters required to report the NMR experiment. 

The protocol was published in November 2001 Pure and Applied Chemistry and is now available:

GUIDELINES FOR THE REPRESENTATION OF PULSE SEQUENCES FOR SOLUTION-STATE NUCLEAR MAGNETIC RESONANCE SPECTROMETRY (IUPAC Recommendations 2001)
Pure Appl.Chem.,Vol.73,No.11,pp.1749 –1764,2001.
(225,778 bytes) 

 

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